REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1yd6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNERLKEKLA VLPEQPGCYL MKDKHGTVIY VGKAKSLKER VRSYFTGTHD DATA SEQUENCE GKTQRLVEEI ADFEYIVTSS NAEALILEMN LIKKHDPKYN VMLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.000 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N -0.069 118.624 118.700 -0.011 0.000 2.982 2 N HA 0.240 4.979 4.740 -0.003 0.000 0.319 2 N C 0.058 175.555 175.510 -0.022 0.000 1.372 2 N CA -0.374 52.669 53.050 -0.012 0.000 0.735 2 N CB 0.099 38.580 38.487 -0.010 0.000 1.158 2 N HN 0.463 nan 8.380 nan 0.000 0.505 3 E N 0.528 120.716 120.200 -0.020 0.000 2.153 3 E HA -0.073 4.275 4.350 -0.003 0.000 0.194 3 E C 1.742 178.324 176.600 -0.031 0.000 0.988 3 E CA 1.041 57.428 56.400 -0.022 0.000 0.811 3 E CB 0.088 29.778 29.700 -0.017 0.000 0.746 3 E HN 0.279 nan 8.360 nan 0.000 0.466 4 R N -0.215 120.261 120.500 -0.039 0.000 2.061 4 R HA -0.127 4.211 4.340 -0.003 0.000 0.230 4 R C 2.190 178.447 176.300 -0.072 0.000 1.140 4 R CA 1.379 57.447 56.100 -0.053 0.000 0.940 4 R CB -0.501 29.764 30.300 -0.059 0.000 0.839 4 R HN 0.252 nan 8.270 nan 0.000 0.429 5 L N 1.592 122.765 121.223 -0.083 0.000 2.083 5 L HA -0.155 4.183 4.340 -0.003 0.000 0.209 5 L C 2.003 178.819 176.870 -0.090 0.000 1.083 5 L CA 1.798 56.571 54.840 -0.112 0.000 0.752 5 L CB -0.291 41.692 42.059 -0.127 0.000 0.899 5 L HN 0.060 nan 8.230 nan 0.000 0.433 6 K N -0.474 119.884 120.400 -0.070 0.000 2.057 6 K HA -0.167 4.151 4.320 -0.003 0.000 0.206 6 K C 2.099 178.684 176.600 -0.024 0.000 1.050 6 K CA 1.281 57.537 56.287 -0.052 0.000 0.935 6 K CB -0.314 32.164 32.500 -0.036 0.000 0.715 6 K HN 0.304 nan 8.250 nan 0.000 0.439 7 E N 1.458 121.645 120.200 -0.020 0.000 2.106 7 E HA -0.135 4.214 4.350 -0.003 0.000 0.192 7 E C 1.930 178.539 176.600 0.015 0.000 0.984 7 E CA 1.408 57.804 56.400 -0.005 0.000 0.806 7 E CB 0.049 29.742 29.700 -0.012 0.000 0.750 7 E HN 0.195 nan 8.360 nan 0.000 0.458 8 K N -0.288 120.115 120.400 0.005 0.000 2.097 8 K HA -0.058 4.260 4.320 -0.003 0.000 0.205 8 K C 2.089 178.822 176.600 0.222 0.000 1.050 8 K CA 1.072 57.385 56.287 0.042 0.000 0.938 8 K CB -0.108 32.312 32.500 -0.134 0.000 0.718 8 K HN 0.176 nan 8.250 nan 0.000 0.442 9 L N 0.249 121.586 121.223 0.190 0.000 2.083 9 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 9 L C 2.469 179.373 176.870 0.056 0.000 1.083 9 L CA 1.118 56.035 54.840 0.127 0.000 0.752 9 L CB -0.443 41.596 42.059 -0.033 0.000 0.899 9 L HN 0.248 nan 8.230 nan 0.000 0.433 10 A N -0.169 122.675 122.820 0.039 0.000 2.015 10 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 10 A C 1.934 179.536 177.584 0.030 0.000 1.163 10 A CA 1.657 53.707 52.037 0.022 0.000 0.646 10 A CB -0.529 18.479 19.000 0.013 0.000 0.806 10 A HN 0.351 nan 8.150 nan 0.000 0.448 11 V N -2.914 117.034 119.914 0.058 0.000 3.376 11 V HA 0.401 4.519 4.120 -0.003 0.000 0.313 11 V C 0.492 176.630 176.094 0.073 0.000 1.393 11 V CA -0.527 61.810 62.300 0.062 0.000 1.125 11 V CB -1.048 30.818 31.823 0.071 0.000 1.037 11 V HN 0.281 nan 8.190 nan 0.000 0.440 12 L N 3.396 124.653 121.223 0.057 0.000 2.514 12 L HA 0.247 4.586 4.340 -0.003 0.000 0.280 12 L C -1.668 175.133 176.870 -0.115 0.000 1.223 12 L CA -0.813 53.999 54.840 -0.047 0.000 0.864 12 L CB 0.518 42.520 42.059 -0.094 0.000 1.118 12 L HN 0.228 nan 8.230 nan 0.000 0.494 13 P HA 0.076 nan 4.420 nan 0.000 0.284 13 P C -1.036 176.182 177.300 -0.136 0.000 1.258 13 P CA -0.628 62.380 63.100 -0.153 0.000 0.824 13 P CB 0.883 32.488 31.700 -0.159 0.000 1.038 14 E N 2.019 122.174 120.200 -0.075 0.000 1.852 14 E HA 0.064 4.412 4.350 -0.003 0.000 0.276 14 E C -0.596 175.978 176.600 -0.044 0.000 1.163 14 E CA -0.152 56.215 56.400 -0.055 0.000 1.117 14 E CB -0.126 29.555 29.700 -0.033 0.000 1.124 14 E HN 0.249 nan 8.360 nan 0.000 0.458 15 Q N 2.904 122.669 119.800 -0.059 0.000 2.379 15 Q HA 0.380 4.718 4.340 -0.003 0.000 0.278 15 Q C -2.633 173.354 176.000 -0.022 0.000 1.068 15 Q CA -2.061 53.724 55.803 -0.030 0.000 0.816 15 Q CB 2.347 31.070 28.738 -0.026 0.000 1.387 15 Q HN 0.392 nan 8.270 nan 0.000 0.413 16 P HA 0.508 nan 4.420 nan 0.000 0.276 16 P C -0.283 177.050 177.300 0.054 0.000 1.244 16 P CA 0.231 63.349 63.100 0.031 0.000 0.801 16 P CB 1.325 33.044 31.700 0.032 0.000 1.006 17 G N -0.161 108.688 108.800 0.082 0.000 2.323 17 G HA2 0.285 4.243 3.960 -0.003 0.000 0.291 17 G HA3 0.285 4.243 3.960 -0.003 0.000 0.291 17 G C -1.811 173.170 174.900 0.135 0.000 1.278 17 G CA -0.483 44.684 45.100 0.111 0.000 0.860 17 G HN 0.600 nan 8.290 nan 0.000 0.504 18 C N 0.426 119.805 119.300 0.132 0.000 2.376 18 C HA 0.846 5.305 4.460 -0.003 0.000 0.335 18 C C -0.617 174.483 174.990 0.183 0.000 1.229 18 C CA -0.669 58.393 59.018 0.074 0.000 1.867 18 C CB -0.117 27.616 27.740 -0.012 0.000 2.319 18 C HN 0.710 nan 8.230 nan 0.000 0.515 19 Y N 0.489 120.837 120.300 0.079 0.000 2.468 19 Y HA 0.867 5.416 4.550 -0.002 0.000 0.342 19 Y C -1.129 174.798 175.900 0.046 0.000 1.021 19 Y CA -1.815 56.346 58.100 0.103 0.000 1.079 19 Y CB 0.394 38.897 38.460 0.072 0.000 1.226 19 Y HN 0.367 nan 8.280 nan 0.000 0.460 20 L N 5.036 126.369 121.223 0.184 0.000 2.345 20 L HA 0.391 4.729 4.340 -0.003 0.000 0.274 20 L C -0.699 176.268 176.870 0.163 0.000 0.999 20 L CA -0.627 54.244 54.840 0.051 0.000 0.849 20 L CB 1.352 43.393 42.059 -0.030 0.000 1.220 20 L HN 0.655 nan 8.230 nan 0.000 0.422 21 M N 3.115 122.811 119.600 0.160 0.000 2.211 21 M HA 0.373 4.851 4.480 -0.003 0.000 0.356 21 M C -0.162 176.206 176.300 0.114 0.000 1.216 21 M CA 0.020 55.426 55.300 0.178 0.000 1.134 21 M CB 0.836 33.508 32.600 0.120 0.000 1.564 21 M HN 0.424 nan 8.290 nan 0.000 0.463 22 K N 1.243 121.716 120.400 0.122 0.000 2.318 22 K HA 0.409 4.727 4.320 -0.003 0.000 0.249 22 K C -0.600 176.058 176.600 0.096 0.000 0.942 22 K CA -0.970 55.363 56.287 0.077 0.000 0.808 22 K CB 1.748 34.276 32.500 0.046 0.000 1.189 22 K HN 0.602 nan 8.250 nan 0.000 0.428 23 D N 0.562 121.015 120.400 0.089 0.000 2.478 23 D HA 0.080 4.719 4.640 -0.003 0.000 0.269 23 D C 0.479 176.891 176.300 0.188 0.000 1.232 23 D CA -0.368 53.709 54.000 0.129 0.000 1.059 23 D CB 0.566 41.407 40.800 0.070 0.000 1.104 23 D HN 0.297 nan 8.370 nan 0.000 0.566 24 K N -1.466 119.099 120.400 0.275 0.000 2.280 24 K HA -0.143 4.175 4.320 -0.003 0.000 0.202 24 K C 1.593 178.286 176.600 0.155 0.000 1.047 24 K CA 1.171 57.564 56.287 0.175 0.000 0.942 24 K CB -0.298 32.252 32.500 0.083 0.000 0.739 24 K HN 0.417 nan 8.250 nan 0.000 0.457 25 H N -1.449 117.635 119.070 0.023 0.000 2.482 25 H HA 0.128 4.682 4.556 -0.003 0.000 0.286 25 H C 1.483 176.819 175.328 0.013 0.000 1.017 25 H CA 0.864 56.923 56.048 0.018 0.000 1.322 25 H CB 0.212 29.987 29.762 0.022 0.000 1.426 25 H HN 0.375 nan 8.280 nan 0.000 0.546 26 G N -0.293 108.595 108.800 0.147 0.000 2.184 26 G HA2 -0.257 3.702 3.960 -0.003 0.000 0.206 26 G HA3 -0.257 3.702 3.960 -0.003 0.000 0.206 26 G C 0.322 175.249 174.900 0.044 0.000 0.995 26 G CA 0.128 45.270 45.100 0.070 0.000 0.651 26 G HN 0.424 nan 8.290 nan 0.000 0.511 27 T N 1.359 115.940 114.554 0.045 0.000 2.884 27 T HA 0.465 4.814 4.350 -0.003 0.000 0.298 27 T C 0.757 175.452 174.700 -0.009 0.000 0.998 27 T CA -0.144 61.962 62.100 0.010 0.000 1.124 27 T CB 2.182 71.034 68.868 -0.026 0.000 0.931 27 T HN 0.411 nan 8.240 nan 0.000 0.531 28 V N 5.460 125.343 119.914 -0.052 0.000 2.439 28 V HA 0.123 4.241 4.120 -0.003 0.000 0.271 28 V C 1.334 177.426 176.094 -0.002 0.000 1.040 28 V CA 0.208 62.449 62.300 -0.098 0.000 1.002 28 V CB -0.026 31.576 31.823 -0.368 0.000 1.000 28 V HN 0.867 nan 8.190 nan 0.000 0.477 29 I N 2.120 122.732 120.570 0.069 0.000 4.181 29 I HA 0.456 4.624 4.170 -0.003 0.000 0.331 29 I C 0.050 176.356 176.117 0.314 0.000 1.312 29 I CA 0.108 61.515 61.300 0.178 0.000 1.146 29 I CB 0.461 38.608 38.000 0.246 0.000 1.074 29 I HN 0.486 nan 8.210 nan 0.000 0.402 30 Y N 0.804 121.135 120.300 0.052 0.000 2.480 30 Y HA 0.656 5.205 4.550 -0.002 0.000 0.329 30 Y C -1.759 174.097 175.900 -0.075 0.000 1.127 30 Y CA -1.128 56.985 58.100 0.021 0.000 1.037 30 Y CB 1.920 40.379 38.460 -0.000 0.000 1.320 30 Y HN -0.199 nan 8.280 nan 0.000 0.446 31 V N 5.289 124.715 119.914 -0.814 0.000 2.487 31 V HA 0.926 5.045 4.120 -0.003 0.000 0.298 31 V C 0.023 175.455 176.094 -1.102 0.000 1.028 31 V CA 0.033 61.893 62.300 -0.733 0.000 0.860 31 V CB 1.363 32.954 31.823 -0.386 0.000 0.991 31 V HN 0.990 nan 8.190 nan 0.000 0.427 32 G N 3.800 111.917 108.800 -1.139 0.000 2.725 32 G HA2 0.772 4.731 3.960 -0.003 0.000 0.288 32 G HA3 0.772 4.731 3.960 -0.003 0.000 0.288 32 G C -1.337 173.179 174.900 -0.640 0.000 1.399 32 G CA -0.839 43.742 45.100 -0.865 0.000 0.859 32 G HN 0.744 nan 8.290 nan 0.000 0.479 33 K N -1.623 118.689 120.400 -0.147 0.000 2.350 33 K HA 0.893 5.211 4.320 -0.003 0.000 0.241 33 K C -0.939 175.809 176.600 0.247 0.000 0.994 33 K CA -0.919 55.403 56.287 0.057 0.000 0.839 33 K CB 2.599 35.111 32.500 0.021 0.000 1.244 33 K HN 1.084 nan 8.250 nan 0.000 0.443 34 A N 1.069 124.015 122.820 0.210 0.000 2.566 34 A HA 0.318 4.637 4.320 -0.003 0.000 0.297 34 A C -0.289 177.351 177.584 0.094 0.000 1.059 34 A CA -0.917 51.225 52.037 0.175 0.000 0.691 34 A CB 1.728 20.842 19.000 0.191 0.000 1.282 34 A HN 0.804 nan 8.150 nan 0.000 0.401 35 K N 0.306 120.743 120.400 0.062 0.000 2.217 35 K HA 0.030 4.349 4.320 -0.003 0.000 0.202 35 K C 0.577 177.188 176.600 0.019 0.000 1.051 35 K CA 1.504 57.812 56.287 0.036 0.000 0.952 35 K CB 0.159 32.675 32.500 0.025 0.000 0.736 35 K HN 0.521 nan 8.250 nan 0.000 0.453 36 S N 0.418 116.124 115.700 0.010 0.000 2.774 36 S HA 0.283 4.751 4.470 -0.003 0.000 0.297 36 S C 0.741 175.316 174.600 -0.041 0.000 1.143 36 S CA -0.648 57.540 58.200 -0.021 0.000 1.090 36 S CB 0.660 63.843 63.200 -0.029 0.000 1.019 36 S HN 0.116 nan 8.310 nan 0.000 0.482 37 L N 4.476 125.659 121.223 -0.067 0.000 2.042 37 L HA -0.112 4.227 4.340 -0.003 0.000 0.210 37 L C 2.732 179.495 176.870 -0.179 0.000 1.076 37 L CA 1.548 56.316 54.840 -0.121 0.000 0.749 37 L CB -0.343 41.593 42.059 -0.206 0.000 0.893 37 L HN 0.692 nan 8.230 nan 0.000 0.432 38 K N 0.086 120.392 120.400 -0.158 0.000 2.020 38 K HA -0.281 4.037 4.320 -0.003 0.000 0.212 38 K C 2.199 178.738 176.600 -0.102 0.000 1.050 38 K CA 1.905 58.115 56.287 -0.129 0.000 0.929 38 K CB -0.172 32.273 32.500 -0.092 0.000 0.714 38 K HN 0.208 nan 8.250 nan 0.000 0.443 39 E N 0.830 120.983 120.200 -0.079 0.000 2.047 39 E HA -0.223 4.126 4.350 -0.003 0.000 0.191 39 E C 2.151 178.707 176.600 -0.075 0.000 0.987 39 E CA 1.280 57.644 56.400 -0.060 0.000 0.799 39 E CB -0.073 29.601 29.700 -0.043 0.000 0.752 39 E HN 0.160 nan 8.360 nan 0.000 0.449 40 R N 0.386 120.826 120.500 -0.100 0.000 2.062 40 R HA -0.031 4.307 4.340 -0.003 0.000 0.229 40 R C 2.480 178.679 176.300 -0.168 0.000 1.128 40 R CA 1.436 57.462 56.100 -0.124 0.000 0.960 40 R CB -0.848 29.405 30.300 -0.078 0.000 0.855 40 R HN 0.083 nan 8.270 nan 0.000 0.432 41 V N 1.099 120.827 119.914 -0.311 0.000 2.295 41 V HA -0.241 3.878 4.120 -0.003 0.000 0.246 41 V C 2.370 178.485 176.094 0.036 0.000 1.049 41 V CA 2.255 64.367 62.300 -0.313 0.000 1.024 41 V CB -0.506 30.962 31.823 -0.591 0.000 0.648 41 V HN 0.334 nan 8.190 nan 0.000 0.447 42 R N 0.837 121.339 120.500 0.004 0.000 2.127 42 R HA -0.159 4.180 4.340 -0.003 0.000 0.238 42 R C 2.553 178.966 176.300 0.189 0.000 1.134 42 R CA 1.656 57.839 56.100 0.138 0.000 0.975 42 R CB -0.571 29.749 30.300 0.033 0.000 0.865 42 R HN 0.720 nan 8.270 nan 0.000 0.447 43 S N -0.230 115.501 115.700 0.052 0.000 2.442 43 S HA -0.170 4.299 4.470 -0.003 0.000 0.236 43 S C 1.644 176.218 174.600 -0.043 0.000 1.007 43 S CA 0.876 59.057 58.200 -0.031 0.000 0.965 43 S CB -0.409 62.706 63.200 -0.142 0.000 0.773 43 S HN 0.364 nan 8.310 nan 0.000 0.504 44 Y N 0.461 120.663 120.300 -0.163 0.000 2.439 44 Y HA 0.172 4.721 4.550 -0.002 0.000 0.292 44 Y C 1.242 176.775 175.900 -0.612 0.000 1.130 44 Y CA 0.783 58.560 58.100 -0.539 0.000 1.254 44 Y CB -0.279 37.660 38.460 -0.868 0.000 1.000 44 Y HN 0.339 nan 8.280 nan 0.000 0.554 45 F N -1.914 118.106 119.950 0.117 0.000 2.653 45 F HA 0.254 4.779 4.527 -0.003 0.000 0.304 45 F C 0.707 176.565 175.800 0.096 0.000 1.092 45 F CA 0.059 58.115 58.000 0.093 0.000 1.279 45 F CB 0.459 39.498 39.000 0.065 0.000 1.044 45 F HN -0.342 nan 8.300 nan 0.000 0.564 46 T N -0.847 113.841 114.554 0.224 0.000 2.896 46 T HA 0.588 4.936 4.350 -0.003 0.000 0.297 46 T C 0.152 174.858 174.700 0.010 0.000 1.108 46 T CA 0.187 62.357 62.100 0.116 0.000 1.004 46 T CB 1.192 70.106 68.868 0.076 0.000 1.159 46 T HN 0.471 nan 8.240 nan 0.000 0.499 47 G N 1.978 110.741 108.800 -0.061 0.000 2.569 47 G HA2 -0.173 3.786 3.960 -0.003 0.000 0.259 47 G HA3 -0.173 3.786 3.960 -0.003 0.000 0.259 47 G C -0.111 174.597 174.900 -0.319 0.000 1.263 47 G CA 0.119 45.110 45.100 -0.183 0.000 0.928 47 G HN 0.940 nan 8.290 nan 0.000 0.572 48 T N 0.459 114.733 114.554 -0.466 0.000 2.918 48 T HA 0.739 5.087 4.350 -0.003 0.000 0.286 48 T C -0.563 173.671 174.700 -0.776 0.000 1.026 48 T CA -0.063 61.773 62.100 -0.440 0.000 1.031 48 T CB 1.194 69.934 68.868 -0.214 0.000 1.046 48 T HN 0.739 nan 8.240 nan 0.000 0.479 49 H N 0.167 119.182 119.070 -0.091 0.000 2.980 49 H HA 0.420 4.974 4.556 -0.002 0.000 0.367 49 H C -0.699 174.580 175.328 -0.080 0.000 1.206 49 H CA -1.090 54.892 56.048 -0.110 0.000 1.126 49 H CB 0.925 30.602 29.762 -0.142 0.000 1.838 49 H HN 0.632 nan 8.280 nan 0.000 0.552 50 D N 0.263 120.690 120.400 0.046 0.000 2.363 50 D HA 0.055 4.694 4.640 -0.003 0.000 0.240 50 D C 1.505 177.814 176.300 0.015 0.000 1.236 50 D CA 0.027 54.035 54.000 0.013 0.000 0.927 50 D CB 0.418 41.218 40.800 -0.000 0.000 1.150 50 D HN 0.675 nan 8.370 nan 0.000 0.458 51 G N 0.080 108.885 108.800 0.009 0.000 2.440 51 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.218 51 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.218 51 G C 1.369 176.274 174.900 0.008 0.000 1.154 51 G CA 0.782 45.888 45.100 0.010 0.000 0.767 51 G HN 0.534 nan 8.290 nan 0.000 0.552 52 K N -0.247 120.159 120.400 0.011 0.000 2.026 52 K HA -0.074 4.245 4.320 -0.003 0.000 0.208 52 K C 2.748 179.326 176.600 -0.036 0.000 1.048 52 K CA 1.670 57.971 56.287 0.023 0.000 0.929 52 K CB -0.376 32.145 32.500 0.034 0.000 0.713 52 K HN 0.235 nan 8.250 nan 0.000 0.439 53 T N 1.235 115.743 114.554 -0.075 0.000 2.904 53 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 53 T C 1.790 176.356 174.700 -0.223 0.000 1.059 53 T CA 0.762 62.758 62.100 -0.173 0.000 1.137 53 T CB -0.004 68.779 68.868 -0.142 0.000 0.879 53 T HN 0.119 nan 8.240 nan 0.000 0.467 54 Q N 0.881 120.608 119.800 -0.122 0.000 2.124 54 Q HA -0.021 4.317 4.340 -0.003 0.000 0.202 54 Q C 2.503 178.426 176.000 -0.127 0.000 0.977 54 Q CA 1.101 56.835 55.803 -0.114 0.000 0.850 54 Q CB -0.149 28.576 28.738 -0.022 0.000 0.901 54 Q HN 0.338 nan 8.270 nan 0.000 0.429 55 R N 0.326 120.768 120.500 -0.097 0.000 2.081 55 R HA -0.119 4.220 4.340 -0.003 0.000 0.235 55 R C 2.259 178.426 176.300 -0.222 0.000 1.131 55 R CA 0.632 56.700 56.100 -0.053 0.000 0.960 55 R CB -1.242 29.116 30.300 0.096 0.000 0.856 55 R HN 0.248 nan 8.270 nan 0.000 0.436 56 L N 0.738 121.615 121.223 -0.577 0.000 1.994 56 L HA -0.102 4.237 4.340 -0.003 0.000 0.208 56 L C 2.169 178.760 176.870 -0.465 0.000 1.071 56 L CA 1.549 55.818 54.840 -0.953 0.000 0.745 56 L CB -0.745 40.678 42.059 -1.059 0.000 0.892 56 L HN -0.117 nan 8.230 nan 0.000 0.431 57 V N 0.182 119.868 119.914 -0.380 0.000 2.287 57 V HA -0.336 3.782 4.120 -0.003 0.000 0.248 57 V C 2.593 178.576 176.094 -0.184 0.000 1.053 57 V CA 2.180 64.278 62.300 -0.337 0.000 1.027 57 V CB -0.775 30.806 31.823 -0.402 0.000 0.646 57 V HN 0.536 nan 8.190 nan 0.000 0.447 58 E N -0.260 119.866 120.200 -0.123 0.000 2.130 58 E HA -0.256 4.092 4.350 -0.003 0.000 0.196 58 E C 2.122 178.725 176.600 0.006 0.000 0.998 58 E CA 1.597 57.978 56.400 -0.031 0.000 0.806 58 E CB -0.132 29.564 29.700 -0.007 0.000 0.738 58 E HN 0.696 nan 8.360 nan 0.000 0.459 59 E N 0.149 120.342 120.200 -0.012 0.000 2.442 59 E HA 0.032 4.381 4.350 -0.003 0.000 0.195 59 E C 0.209 176.847 176.600 0.064 0.000 1.030 59 E CA -0.085 56.346 56.400 0.052 0.000 0.869 59 E CB 0.222 29.983 29.700 0.103 0.000 0.857 59 E HN 0.270 nan 8.360 nan 0.000 0.505 60 I N 1.403 121.994 120.570 0.035 0.000 2.517 60 I HA -0.047 4.122 4.170 -0.003 0.000 0.285 60 I C 1.047 177.275 176.117 0.185 0.000 1.106 60 I CA -0.015 61.351 61.300 0.110 0.000 1.402 60 I CB 1.117 39.180 38.000 0.106 0.000 1.399 60 I HN 0.012 nan 8.210 nan 0.000 0.535 61 A N 4.190 127.105 122.820 0.158 0.000 2.167 61 A HA 0.195 4.513 4.320 -0.003 0.000 0.208 61 A C 0.354 177.991 177.584 0.088 0.000 1.198 61 A CA 0.462 52.573 52.037 0.124 0.000 0.863 61 A CB 0.179 19.233 19.000 0.090 0.000 0.904 61 A HN 0.697 nan 8.150 nan 0.000 0.484 62 D N -2.456 118.008 120.400 0.107 0.000 2.692 62 D HA 0.576 5.214 4.640 -0.003 0.000 0.303 62 D C -1.432 174.939 176.300 0.117 0.000 1.278 62 D CA -0.314 53.671 54.000 -0.025 0.000 0.852 62 D CB 1.300 42.052 40.800 -0.081 0.000 1.375 62 D HN 0.223 nan 8.370 nan 0.000 0.453 63 F N -1.019 118.971 119.950 0.067 0.000 2.693 63 F HA 0.703 5.229 4.527 -0.003 0.000 0.309 63 F C -1.085 174.761 175.800 0.076 0.000 1.129 63 F CA -0.892 57.162 58.000 0.090 0.000 0.948 63 F CB 1.360 40.446 39.000 0.143 0.000 1.315 63 F HN 0.240 nan 8.300 nan 0.000 0.447 64 E N 0.722 121.116 120.200 0.323 0.000 2.359 64 E HA 0.651 4.999 4.350 -0.003 0.000 0.266 64 E C -2.006 174.782 176.600 0.313 0.000 0.920 64 E CA -0.957 55.548 56.400 0.175 0.000 0.788 64 E CB 3.038 32.751 29.700 0.022 0.000 1.279 64 E HN 0.725 nan 8.360 nan 0.000 0.438 65 Y N -0.267 120.145 120.300 0.186 0.000 2.615 65 Y HA 0.703 5.252 4.550 -0.002 0.000 0.341 65 Y C -1.266 174.698 175.900 0.106 0.000 1.089 65 Y CA -1.185 57.014 58.100 0.164 0.000 1.049 65 Y CB 1.067 39.635 38.460 0.181 0.000 1.296 65 Y HN 0.302 nan 8.280 nan 0.000 0.470 66 I N 3.142 123.893 120.570 0.301 0.000 2.478 66 I HA 0.389 4.557 4.170 -0.003 0.000 0.287 66 I C -0.738 175.523 176.117 0.241 0.000 1.042 66 I CA -1.287 60.129 61.300 0.193 0.000 1.067 66 I CB 2.092 40.152 38.000 0.101 0.000 1.233 66 I HN 0.724 nan 8.210 nan 0.000 0.431 67 V N 6.229 126.289 119.914 0.243 0.000 2.614 67 V HA 0.551 4.669 4.120 -0.003 0.000 0.291 67 V C 0.352 176.508 176.094 0.103 0.000 1.049 67 V CA 0.390 62.791 62.300 0.168 0.000 1.038 67 V CB 1.472 33.387 31.823 0.153 0.000 0.980 67 V HN 0.900 nan 8.190 nan 0.000 0.481 68 T N 2.670 117.272 114.554 0.079 0.000 2.938 68 T HA 0.598 4.947 4.350 -0.003 0.000 0.285 68 T C 0.552 175.279 174.700 0.044 0.000 1.028 68 T CA -0.057 62.077 62.100 0.056 0.000 1.005 68 T CB 1.607 70.505 68.868 0.049 0.000 1.157 68 T HN 1.213 nan 8.240 nan 0.000 0.550 69 S N -1.009 114.711 115.700 0.035 0.000 2.701 69 S HA 0.447 4.915 4.470 -0.003 0.000 0.242 69 S C 0.308 174.921 174.600 0.023 0.000 1.025 69 S CA 0.010 58.227 58.200 0.028 0.000 1.016 69 S CB -0.461 62.754 63.200 0.026 0.000 0.977 69 S HN 1.395 nan 8.310 nan 0.000 0.546 70 S N 0.180 115.893 115.700 0.023 0.000 2.567 70 S HA 0.472 4.941 4.470 -0.003 0.000 0.270 70 S C -0.157 174.455 174.600 0.020 0.000 1.152 70 S CA -0.737 57.474 58.200 0.019 0.000 0.835 70 S CB 0.644 63.854 63.200 0.016 0.000 1.115 70 S HN -0.074 nan 8.310 nan 0.000 0.459 71 N N 1.333 120.044 118.700 0.018 0.000 2.104 71 N HA -0.091 4.647 4.740 -0.003 0.000 0.190 71 N C 2.050 177.569 175.510 0.015 0.000 1.024 71 N CA 1.974 55.035 53.050 0.018 0.000 0.853 71 N CB -1.147 37.349 38.487 0.016 0.000 1.008 71 N HN 0.825 nan 8.380 nan 0.000 0.424 72 A N 1.199 124.027 122.820 0.013 0.000 1.851 72 A HA -0.217 4.101 4.320 -0.003 0.000 0.216 72 A C 2.177 179.767 177.584 0.010 0.000 1.195 72 A CA 1.864 53.907 52.037 0.010 0.000 0.622 72 A CB -0.863 18.142 19.000 0.009 0.000 0.831 72 A HN 0.441 nan 8.150 nan 0.000 0.444 73 E N -0.336 119.872 120.200 0.013 0.000 2.097 73 E HA -0.198 4.151 4.350 -0.003 0.000 0.196 73 E C 2.143 178.752 176.600 0.015 0.000 1.000 73 E CA 1.271 57.679 56.400 0.014 0.000 0.804 73 E CB -0.283 29.428 29.700 0.019 0.000 0.740 73 E HN 0.555 nan 8.360 nan 0.000 0.454 74 A N 1.491 124.322 122.820 0.019 0.000 1.902 74 A HA -0.170 4.149 4.320 -0.003 0.000 0.217 74 A C 2.191 179.779 177.584 0.007 0.000 1.181 74 A CA 1.181 53.230 52.037 0.020 0.000 0.623 74 A CB -0.652 18.365 19.000 0.030 0.000 0.818 74 A HN 0.425 nan 8.150 nan 0.000 0.443 75 L N 0.010 121.237 121.223 0.006 0.000 1.994 75 L HA -0.134 4.205 4.340 -0.003 0.000 0.208 75 L C 2.337 179.203 176.870 -0.007 0.000 1.071 75 L CA 2.106 56.945 54.840 -0.001 0.000 0.745 75 L CB -0.950 41.110 42.059 0.003 0.000 0.892 75 L HN 0.463 nan 8.230 nan 0.000 0.431 76 I N -0.300 120.269 120.570 -0.002 0.000 2.226 76 I HA -0.328 3.840 4.170 -0.003 0.000 0.245 76 I C 2.518 178.631 176.117 -0.007 0.000 1.100 76 I CA 0.940 62.237 61.300 -0.004 0.000 1.374 76 I CB -0.357 37.642 38.000 -0.001 0.000 1.057 76 I HN 0.276 nan 8.210 nan 0.000 0.413 77 L N 0.967 122.189 121.223 -0.003 0.000 2.017 77 L HA -0.245 4.093 4.340 -0.003 0.000 0.208 77 L C 2.490 179.350 176.870 -0.016 0.000 1.073 77 L CA 1.954 56.792 54.840 -0.002 0.000 0.745 77 L CB -0.747 41.318 42.059 0.010 0.000 0.894 77 L HN 0.282 nan 8.230 nan 0.000 0.432 78 E N -1.029 119.153 120.200 -0.029 0.000 2.070 78 E HA -0.277 4.072 4.350 -0.003 0.000 0.197 78 E C 2.059 178.626 176.600 -0.057 0.000 1.004 78 E CA 1.763 58.126 56.400 -0.061 0.000 0.805 78 E CB -0.045 29.614 29.700 -0.069 0.000 0.744 78 E HN 0.419 nan 8.360 nan 0.000 0.451 79 M N 0.879 120.456 119.600 -0.038 0.000 2.175 79 M HA -0.102 4.376 4.480 -0.003 0.000 0.264 79 M C 1.856 178.137 176.300 -0.031 0.000 1.063 79 M CA 1.079 56.359 55.300 -0.034 0.000 1.119 79 M CB -1.204 31.382 32.600 -0.023 0.000 1.377 79 M HN 0.158 nan 8.290 nan 0.000 0.415 80 N N 0.461 119.145 118.700 -0.026 0.000 2.188 80 N HA -0.058 4.680 4.740 -0.003 0.000 0.184 80 N C 1.919 177.410 175.510 -0.031 0.000 1.018 80 N CA 1.084 54.117 53.050 -0.028 0.000 0.858 80 N CB -0.081 38.393 38.487 -0.021 0.000 0.989 80 N HN 0.351 nan 8.380 nan 0.000 0.426 81 L N 0.927 122.145 121.223 -0.009 0.000 2.046 81 L HA -0.099 4.239 4.340 -0.003 0.000 0.208 81 L C 2.253 179.152 176.870 0.049 0.000 1.077 81 L CA 0.799 55.667 54.840 0.046 0.000 0.747 81 L CB -0.295 41.795 42.059 0.051 0.000 0.896 81 L HN 0.101 nan 8.230 nan 0.000 0.432 82 I N -0.210 120.352 120.570 -0.013 0.000 2.179 82 I HA -0.301 3.867 4.170 -0.003 0.000 0.242 82 I C 2.658 178.763 176.117 -0.020 0.000 1.088 82 I CA 1.098 62.384 61.300 -0.024 0.000 1.357 82 I CB -0.215 37.752 38.000 -0.056 0.000 1.051 82 I HN 0.171 nan 8.210 nan 0.000 0.409 83 K N 1.712 122.090 120.400 -0.036 0.000 2.032 83 K HA -0.246 4.072 4.320 -0.003 0.000 0.209 83 K C 2.060 178.611 176.600 -0.082 0.000 1.048 83 K CA 1.771 58.029 56.287 -0.048 0.000 0.927 83 K CB -0.274 32.199 32.500 -0.046 0.000 0.712 83 K HN 0.079 nan 8.250 nan 0.000 0.441 84 K N -0.955 119.364 120.400 -0.136 0.000 2.032 84 K HA -0.181 4.137 4.320 -0.003 0.000 0.209 84 K C 1.645 178.036 176.600 -0.349 0.000 1.048 84 K CA 1.777 57.889 56.287 -0.292 0.000 0.927 84 K CB -0.113 32.105 32.500 -0.470 0.000 0.712 84 K HN 0.395 nan 8.250 nan 0.000 0.441 85 H N -0.975 118.077 119.070 -0.031 0.000 2.740 85 H HA 0.008 4.563 4.556 -0.001 0.000 0.265 85 H C -0.068 175.244 175.328 -0.028 0.000 0.978 85 H CA 0.476 56.508 56.048 -0.027 0.000 1.198 85 H CB 0.322 30.067 29.762 -0.029 0.000 1.467 85 H HN 0.314 nan 8.280 nan 0.000 0.511 86 D N 1.461 121.893 120.400 0.054 0.000 2.755 86 D HA -0.114 4.525 4.640 -0.003 0.000 0.227 86 D C -2.452 173.868 176.300 0.032 0.000 1.211 86 D CA -0.055 53.959 54.000 0.023 0.000 0.663 86 D CB -0.595 40.206 40.800 0.002 0.000 0.983 86 D HN 0.241 nan 8.370 nan 0.000 0.407 87 P HA 0.037 nan 4.420 nan 0.000 0.271 87 P C 0.912 178.234 177.300 0.037 0.000 1.220 87 P CA -0.207 62.921 63.100 0.047 0.000 0.768 87 P CB 0.690 32.412 31.700 0.038 0.000 0.848 88 K N 2.375 122.770 120.400 -0.007 0.000 2.103 88 K HA -0.223 4.095 4.320 -0.003 0.000 0.207 88 K C 0.854 177.365 176.600 -0.149 0.000 1.048 88 K CA 1.865 58.075 56.287 -0.128 0.000 0.930 88 K CB -0.793 31.551 32.500 -0.261 0.000 0.716 88 K HN 0.326 nan 8.250 nan 0.000 0.444 89 Y N 1.451 121.818 120.300 0.112 0.000 2.516 89 Y HA 0.037 4.586 4.550 -0.002 0.000 0.291 89 Y C 1.506 177.563 175.900 0.262 0.000 1.131 89 Y CA 0.754 58.951 58.100 0.163 0.000 1.281 89 Y CB -0.187 38.355 38.460 0.136 0.000 1.013 89 Y HN 0.218 nan 8.280 nan 0.000 0.554 90 N N -0.662 118.237 118.700 0.331 0.000 2.244 90 N HA -0.133 4.606 4.740 -0.003 0.000 0.183 90 N C 1.744 177.329 175.510 0.125 0.000 1.016 90 N CA 1.139 54.308 53.050 0.199 0.000 0.866 90 N CB -0.224 38.273 38.487 0.018 0.000 0.980 90 N HN 0.054 nan 8.380 nan 0.000 0.430 91 V N 0.640 120.599 119.914 0.075 0.000 2.283 91 V HA -0.161 3.958 4.120 -0.003 0.000 0.243 91 V C 2.062 178.183 176.094 0.045 0.000 1.039 91 V CA 1.299 63.619 62.300 0.033 0.000 1.016 91 V CB -0.327 31.491 31.823 -0.008 0.000 0.650 91 V HN 0.332 nan 8.190 nan 0.000 0.449 92 M N -0.579 119.046 119.600 0.041 0.000 2.319 92 M HA 0.044 4.523 4.480 -0.003 0.000 0.265 92 M C 1.906 178.269 176.300 0.105 0.000 1.068 92 M CA 1.508 56.835 55.300 0.046 0.000 1.118 92 M CB -0.917 31.681 32.600 -0.004 0.000 1.395 92 M HN 0.262 nan 8.290 nan 0.000 0.435 93 L N -0.260 121.061 121.223 0.163 0.000 2.592 93 L HA 0.062 4.400 4.340 -0.003 0.000 0.227 93 L C 1.529 178.474 176.870 0.126 0.000 1.127 93 L CA -0.267 54.664 54.840 0.151 0.000 0.884 93 L CB -1.053 41.114 42.059 0.179 0.000 1.065 93 L HN 0.183 nan 8.230 nan 0.000 0.457 94 K N 0.000 120.465 120.400 0.108 0.000 2.780 94 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 94 K CA 0.000 56.334 56.287 0.079 0.000 0.838 94 K CB 0.000 32.535 32.500 0.058 0.000 1.064 94 K HN 0.000 nan 8.250 nan 0.000 0.543